Molecule card · MolClass #22138

3760

3760: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22138
InChIKey: NIKUFUKVJGORCK-UHFFFAOYSA-N
Canonical SMILES: N#CC2=CN=C(NCC(F)(F)c1ccccc1)C(=O)N2(CC(=O)NCCONC(N)=N)
Standard InChI: InChI=1S/C18H20F2N8O3/c19-18(20,12-4-2-1-3-5-12)11-26-15-16(30)28(13(8-21)9-25-15)10-14(29)24-6-7-31-27-17(22)23/h1-5,9H,6-7,10-11H2,(H,24,29)(H,25,26)(H4,22,23,27)
Stored Murcko scaffold: n1ccnc(c1)NCCc2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

2959#21378
3761#22139
3762#22140
3765#22143
3767#22144
3771#22146
3773#22148
4763#23092
4764#23093
5075#23390

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.543; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3760